2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile

C14H18N2 — CID 117003604

IUPAC2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile
SMILESCc1ccc(N2CCC(CC#N)CC2)cc1
InChIInChI=1S/C14H18N2/c1-12-2-4-14(5-3-12)16-10-7-13(6-9-15)8-11-16/h2-5,13H,6-8,10-11H2,1H3
InChIKeyBISMDXQNBTVPFQ-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.13
Rot. Bonds2

About 2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile

2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile (PubChem CID 117003604) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile
PubChem CID117003604
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile
SMILESCc1ccc(N2CCC(CC#N)CC2)cc1
InChIInChI=1S/C14H18N2/c1-12-2-4-14(5-3-12)16-10-7-13(6-9-15)8-11-16/h2-5,13H,6-8,10-11H2,1H3
InChIKeyBISMDXQNBTVPFQ-UHFFFAOYSA-N
XLogP3.13
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile
CID 82113708
4-butyl-1-(4-methylphenyl)piperidine
CID 54491585
4-[4-[[1-(4-methylphenyl)piperidin-4-yl]methyl]piperidin-1-yl]aniline
CID 89182130
4-benzyl-1-(4-methylphenyl)piperidine
CID 101028203
1-[[1-(4-methylphenyl)piperidin-4-yl]methyl]piperazine
CID 171070054
2-[1-(4-methylphenyl)pyrrolidin-3-yl]ethanol
CID 117028445
(3R)-1-(4-methylphenyl)pyrrolidin-3-amine
CID 93285995
2-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-2-azaspiro[3.3]heptane
CID 171069524
2-(1-naphthalen-1-ylpiperidin-4-yl)acetonitrile
CID 140556482
2-[1-(2,4-dichlorophenyl)piperidin-4-yl]acetonitrile
CID 117003663
[1-[1-[4-(4-methylphenyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]methanamine
CID 45184102
2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile
CID 117004843

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile (CID 117003604) is 2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile is Cc1ccc(N2CCC(CC#N)CC2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile?
The InChIKey is BISMDXQNBTVPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-12-2-4-14(5-3-12)16-10-7-13(6-9-15)8-11-16/h2-5,13H,6-8,10-11H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile?
2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile has a molecular weight of 214.31 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile is sourced from PubChem (CID 117003604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).